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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -230.817855 |
| Energy at 298.15K | -230.825874 |
| HF Energy | -230.137992 |
| Counterpoise corrected energy | |
| CP Energy at 298.15K | |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 137.215689 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3960 | 3763 | 83.70 | |||
| 2 | A | 3765 | 3578 | 188.52 | |||
| 3 | A | 3200 | 3040 | 23.29 | |||
| 4 | A | 3199 | 3040 | 21.40 | |||
| 5 | A | 3132 | 2976 | 0.10 | |||
| 6 | A | 3127 | 2972 | 88.92 | |||
| 7 | A | 3055 | 2903 | 44.61 | |||
| 8 | A | 3048 | 2897 | 43.05 | |||
| 9 | A | 1767 | 1679 | 89.33 | |||
| 10 | A | 1560 | 1482 | 6.78 | |||
| 11 | A | 1541 | 1464 | 12.76 | |||
| 12 | A | 1539 | 1462 | 19.88 | |||
| 13 | A | 1530 | 1454 | 1.94 | |||
| 14 | A | 1524 | 1448 | 0.09 | |||
| 15 | A | 1502 | 1427 | 0.74 | |||
| 16 | A | 1297 | 1232 | 4.63 | |||
| 17 | A | 1230 | 1169 | 4.23 | |||
| 18 | A | 1222 | 1161 | 80.51 | |||
| 19 | A | 1190 | 1131 | 0.59 | |||
| 20 | A | 1140 | 1083 | 48.87 | |||
| 21 | A | 960 | 912 | 41.04 | |||
| 22 | A | 648 | 616 | 119.25 | |||
| 23 | A | 436 | 415 | 26.56 | |||
| 24 | A | 374 | 356 | 135.85 | |||
| 25 | A | 291 | 276 | 33.04 | |||
| 26 | A | 198 | 189 | 0.26 | |||
| 27 | A | 187 | 178 | 0.95 | |||
| 28 | A | 90 | 86 | 35.70 | |||
| 29 | A | 80 | 76 | 115.57 | |||
| 30 | A | 31 | 29 | 57.78 |
| A | B | C |
|---|---|---|
| 0.29822 | 0.13273 | 0.10269 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 1.533 | -0.369 | 0.074 |
| O2 | 2.482 | -0.231 | 0.136 |
| O3 | -0.422 | -0.103 | -0.215 |
| C4 | -0.676 | 1.275 | 0.035 |
| C5 | -1.529 | -0.944 | 0.064 |
| H6 | 2.835 | -0.339 | -0.746 |
| H7 | -1.393 | 1.424 | 0.849 |
| H8 | 0.273 | 1.730 | 0.317 |
| H9 | -1.058 | 1.780 | -0.859 |
| H10 | -1.217 | -1.958 | -0.176 |
| H11 | -1.822 | -0.898 | 1.120 |
| H12 | -2.404 | -0.685 | -0.545 |
| H1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 0.9606 | 1.9947 | 2.7536 | 3.1164 | 1.5390 | 3.5180 | 2.4602 | 3.4930 | 3.1863 | 3.5538 | 3.9982 | O2 | 0.9606 | 2.9283 | 3.4999 | 4.0749 | 0.9564 | 4.2734 | 2.9597 | 4.1912 | 4.0941 | 4.4647 | 4.9541 | O3 | 1.9947 | 2.9283 | 1.4228 | 1.4183 | 3.3091 | 2.0985 | 2.0309 | 2.0885 | 2.0186 | 2.0908 | 2.0918 | C4 | 2.7536 | 3.4999 | 1.4228 | 2.3780 | 3.9422 | 1.0952 | 1.0891 | 1.0954 | 3.2845 | 2.6853 | 2.6770 | C5 | 3.1164 | 4.0749 | 1.4183 | 2.3780 | 4.4803 | 2.4985 | 3.2348 | 2.9143 | 1.0873 | 1.0965 | 1.0968 | H6 | 1.5390 | 0.9564 | 3.3091 | 3.9422 | 4.4803 | 4.8507 | 3.4607 | 4.4339 | 4.4008 | 5.0478 | 5.2545 | H7 | 3.5180 | 4.2734 | 2.0985 | 1.0952 | 2.4985 | 4.8507 | 1.7754 | 1.7765 | 3.5378 | 2.3762 | 2.7229 | H8 | 2.4602 | 2.9597 | 2.0309 | 1.0891 | 3.2348 | 3.4607 | 1.7754 | 1.7764 | 4.0078 | 3.4551 | 3.7070 | H9 | 3.4930 | 4.1912 | 2.0885 | 1.0954 | 2.9143 | 4.4339 | 1.7765 | 1.7764 | 3.8026 | 3.4156 | 2.8258 | H10 | 3.1863 | 4.0941 | 2.0186 | 3.2845 | 1.0873 | 4.4008 | 3.5378 | 4.0078 | 3.8026 | 1.7798 | 1.7789 | H11 | 3.5538 | 4.4647 | 2.0908 | 2.6853 | 1.0965 | 5.0478 | 2.3762 | 3.4551 | 3.4156 | 1.7798 | 1.7766 | H12 | 3.9982 | 4.9541 | 2.0918 | 2.6770 | 1.0968 | 5.2545 | 2.7229 | 3.7070 | 2.8258 | 1.7789 | 1.7766 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | O2 | H6 | 106.798 | H1 | O3 | C4 | 106.157 | |
| H1 | O3 | C5 | 131.125 | O2 | H1 | O3 | 163.448 | |
| O3 | C4 | H7 | 112.247 | O3 | C4 | H8 | 107.158 | |
| O3 | C4 | H9 | 111.408 | O3 | C5 | H10 | 106.591 | |
| O3 | C5 | H11 | 111.844 | O3 | C5 | H12 | 111.910 | |
| C4 | O3 | C5 | 113.647 | H7 | C4 | H8 | 108.748 | |
| H7 | C4 | H9 | 108.378 | H8 | C4 | H9 | 108.817 | |
| H10 | C5 | H11 | 109.174 | H10 | C5 | H12 | 109.068 | |
| H11 | C5 | H12 | 108.194 |